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In this paper, we have examined eight new first‐row transition metal complexes (1–8). Mutli‐donor ligands based on barbituric and thiobarbituric acids were used in complexation reactions. The synthesized complexes were analyzed using FT‐IR and UV–vis spectroscopy, elemental (CHN) analysis, and single‐crystal X‐ray diffraction analysis. These complexes exhibited significant urease enzyme inhibition with IC50 values in the range of 13.73 ± 1.08–43.21 ± 1.50 μM. We observed excellent binding orientation of these complexes in the active site of Urease. The molecular docking results correlate well with in vitro observations. [ABSTRACT FROM AUTHOR]